The CP2K project : input section MGRID

Section MGRID

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%MGRID.

multigrid information. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

NGRIDS
ngrids 1
The number of multigrids to use
This optional keyword expects an integer. Default value: 4
CUTOFF
cutoff 300
The cutoff of the finest grid level. Default value for SE or DFTB calculation is 1.0 [Ry].
This optional keyword expects a real. Default unit: [Ry], default value: 2.8000000000000000E+02 Ry
PROGRESSION_FACTOR
progression_factor
Factor used to find the cutoff of the multigrids that where not given explicitly
This optional keyword expects a real. Default value: 3.0000000000000000E+00
COMMENSURATE
commensurate
If the grids should be commensurate. If true overrides the progression factor and the cutoffs of the sub grids
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
REALSPACE
realspace
If both rho and rho_gspace are needed
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
REL_CUTOFF
RELATIVE_CUTOFF real
Determines the grid at which a Gaussian is mapped, giving the cutoff used for a gaussian with alpha=1
This optional keyword expects a real. Default unit: [Ry], default value: 3.0000000000000000E+01 Ry
variants: RELATIVE_CUTOFF
MULTIGRID_SET
MULTIGRID_SET
Activate a manual setting of the multigrids
This optional keyword expects a logical. Default value: F
MULTIGRID_CUTOFF
MULTIGRID_CUTOFF 200.0 100.0
List of cutoff values to set up multigrids manually
This optional keyword expects a list of reals
variants: CUTOFF_LIST


Back to the CP2K homepage or the latest version of this manual